2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene

C22H31BrS2 — CID 122364865

IUPAC2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
SMILESCCCCCCc1cc(/C=C/c2sccc2CCCCCC)sc1Br
InChIInChI=1S/C22H31BrS2/c1-3-5-7-9-11-18-15-16-24-21(18)14-13-20-17-19(22(23)25-20)12-10-8-6-4-2/h13-17H,3-12H2,1-2H3/b14-13+
InChIKeyOPIPCSCZDZVBRI-BUHFOSPRSA-N
MW439.53 g/mol
LogP8.99
Rot. Bonds12

About 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene

2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene (PubChem CID 122364865) has the molecular formula C22H31BrS2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene.

Molecular Properties

Compound Name2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
PubChem CID122364865
Molecular FormulaC22H31BrS2
Molecular Weight439.53 g/mol
Exact Mass438.11
IUPAC Name2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
SMILESCCCCCCc1cc(/C=C/c2sccc2CCCCCC)sc1Br
InChIInChI=1S/C22H31BrS2/c1-3-5-7-9-11-18-15-16-24-21(18)14-13-20-17-19(22(23)25-20)12-10-8-6-4-2/h13-17H,3-12H2,1-2H3/b14-13+
InChIKeyOPIPCSCZDZVBRI-BUHFOSPRSA-N
XLogP8.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
CID 44557250
2-bromo-5-[(E)-2-(5-bromo-4-dodecylthiophen-2-yl)ethenyl]-3-dodecylthiophene;4-dodecyl-2-[(E)-2-(4-dodecylthiophen-2-yl)ethenyl]thiophene
CID 161363751
3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
5-bromo-3-butyl-2-[(E)-2-(3-butylthiophen-2-yl)ethenyl]thiophene
CID 59141203
3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 102063392
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
2-ethenyl-3-tetradecylthiophene
CID 150440528
S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate
CID 169457695
2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane
CID 161175452
N-[3-(3-hexylthiophen-2-yl)prop-2-enyl]acetamide
CID 169465939

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene?
The IUPAC name of 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene (CID 122364865) is 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene.
What is the SMILES notation for 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene?
The canonical SMILES for 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene is CCCCCCc1cc(/C=C/c2sccc2CCCCCC)sc1Br.
What is the InChIKey of 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene?
The InChIKey is OPIPCSCZDZVBRI-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H31BrS2/c1-3-5-7-9-11-18-15-16-24-21(18)14-13-20-17-19(22(23)25-20)12-10-8-6-4-2/h13-17H,3-12H2,1-2H3/b14-13+.
What are the key properties of 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene?
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene has a molecular weight of 439.53 g/mol, XLogP of 8.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene is sourced from PubChem (CID 122364865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).